(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide

C20H19N3O3 — CID 59987138

IUPAC(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
SMILESCOc1cc(/C=C/C=C(\C#N)C(=O)NCCc2cccnc2)ccc1O
InChIInChI=1S/C20H19N3O3/c1-26-19-12-15(7-8-18(19)24)4-2-6-17(13-21)20(25)23-11-9-16-5-3-10-22-14-16/h2-8,10,12,14,24H,9,11H2,1H3,(H,23,25)/b4-2+,17-6+
InChIKeyZLLFNCYTXXHSTO-BZAMGBJESA-N
MW349.39 g/mol
LogP2.62
Rot. Bonds7

About (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide

(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide (PubChem CID 59987138) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
PubChem CID59987138
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
SMILESCOc1cc(/C=C/C=C(\C#N)C(=O)NCCc2cccnc2)ccc1O
InChIInChI=1S/C20H19N3O3/c1-26-19-12-15(7-8-18(19)24)4-2-6-17(13-21)20(25)23-11-9-16-5-3-10-22-14-16/h2-8,10,12,14,24H,9,11H2,1H3,(H,23,25)/b4-2+,17-6+
InChIKeyZLLFNCYTXXHSTO-BZAMGBJESA-N
XLogP2.62
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
CID 72614828
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane
CID 143199653
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide (CID 59987138) is (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide is COc1cc(/C=C/C=C(\C#N)C(=O)NCCc2cccnc2)ccc1O.
What is the InChIKey of (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide?
The InChIKey is ZLLFNCYTXXHSTO-BZAMGBJESA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-19-12-15(7-8-18(19)24)4-2-6-17(13-21)20(25)23-11-9-16-5-3-10-22-14-16/h2-8,10,12,14,24H,9,11H2,1H3,(H,23,25)/b4-2+,17-6+.
What are the key properties of (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide?
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide has a molecular weight of 349.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide is sourced from PubChem (CID 59987138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).